3-Methyl-1,2,4-trithiane

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  • Identifiers

    CAS number
    43040-01-3

    Molecular formula
    C4H8S3

    SMILES
    CC1SCCSS1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 80.89%
    Meaty 57.18%
    Onion 51.98%
    Garlic 45.82%
    Alliaceous 44.01%
    Roasted 41.36%
    Cooked 34.97%
    Savory 34.54%
    Beefy 30.98%
    Mushroom 28.83%

     

    Flavor
    Sulfurous 59.99%
    Alliaceous 41.88%
    Onion 37.99%
    Meaty 37.15%
    Roasted 36.77%
    Sulfur 33.91%
    Garlic 31.8%
    Savory 31.33%
    Vegetable 28.29%
    Fishy 27.74%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    4.46 (weak acid)

    Molecular weight
    152.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 226.00 °C. @ 760.00 mm Hg

    Flash point

    • 92.24 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in fat

  • Synonyms

    • 3-Methyl-1,2,4-trithiane
    • 43040-01-3
    • FEMA No. 3718
    • 1,2,4-Trithiane, 3-methyl-
    • 3-Methyl-1,2,4-trithiacyclohexane
    • 1,2,4-Trithiane, 3-methyl
    • EINECS 256-056-3
    • G1961C379S
    • DTXSID00866108
    • 3-METHYL-1,2,4-TRITHIANE [FHFI]
    • (+/-)-3-METHYL-1,2,4-TRITHIANE
    • 3-METHYL-1,2,4-TRITHIANE, (+/-)-
    • UNII-G1961C379S
    • 3-methyl-1 ,2,4-trithiane
    • SCHEMBL2210726
    • FEMA 3718
    • DTXCID30814435
    • NS00057837
    • Q27278574
    • 256-056-3

  • Applications

    3-Methyl-1,2,4-trithiane (CAS 43040-01-3) is primarily used as a masked aldehyde and as a sulfur-containing thioacetal protecting group in organic synthesis, enabling umpolung-type transformations via Corey-Seebach chemistry in multi-step routes. It serves as a versatile intermediate in the synthesis of pharmaceuticals and agrochemicals, as well as fine chemicals, and is also used as a building block for sulfur-containing monomers in specialty polymers. In addition, it functions as a research reagent for thioacetal chemistry and protecting-group strategies in materials and analytical chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 88.0
    methanol 85.2
    isopropanol 55.34
    water 0.47
    ethyl acetate 327.57
    n-propanol 74.85
    acetone 312.02
    n-butanol 80.23
    acetonitrile 188.17
    DMF 280.62
    toluene 266.51
    isobutanol 47.34
    1,4-dioxane 622.36
    methyl acetate 270.92
    THF 665.12
    2-butanone 264.21
    n-pentanol 61.86
    sec-butanol 53.18
    n-hexane 9.78
    ethylene glycol 18.88
    NMP 386.31
    cyclohexane 46.19
    DMSO 335.59
    n-butyl acetate 376.58
    n-octanol 66.15
    chloroform 839.7
    n-propyl acetate 208.19
    acetic acid 169.62
    dichloromethane 616.58
    cyclohexanone 543.88
    propylene glycol 24.36
    isopropyl acetate 204.56
    DMAc 229.92
    2-ethoxyethanol 158.61
    isopentanol 64.84
    n-heptane 33.19
    ethyl formate 205.28
    1,2-dichloroethane 348.87
    n-hexanol 108.82
    2-methoxyethanol 215.69
    isobutyl acetate 127.42
    tetrachloromethane 169.0
    n-pentyl acetate 214.4
    transcutol 750.24
    n-heptanol 68.49
    ethylbenzene 78.99
    MIBK 148.49
    2-propoxyethanol 238.14
    tert-butanol 75.25
    MTBE 113.15
    2-butoxyethanol 148.78
    propionic acid 119.12
    o-xylene 133.37
    formic acid 50.89
    diethyl ether 190.76
    m-xylene 148.58
    p-xylene 98.84
    chlorobenzene 401.81
    dimethyl carbonate 117.59
    n-octane 12.24
    formamide 98.71
    cyclopentanone 560.36
    2-pentanone 240.84
    anisole 238.51
    cyclopentyl methyl ether 286.3
    gamma-butyrolactone 617.72
    1-methoxy-2-propanol 165.28
    pyridine 562.91
    3-pentanone 205.96
    furfural 760.43
    n-dodecane 10.38
    diethylene glycol 151.63
    diisopropyl ether 75.34
    tert-amyl alcohol 65.78
    acetylacetone 410.39
    n-hexadecane 12.59
    acetophenone 235.12
    methyl propionate 211.57
    isopentyl acetate 265.29
    trichloroethylene 945.32
    n-nonanol 65.7
    cyclohexanol 116.11
    benzyl alcohol 137.09
    2-ethylhexanol 95.85
    isooctanol 57.68
    dipropyl ether 180.85
    1,2-dichlorobenzene 365.08
    ethyl lactate 78.92
    propylene carbonate 348.49
    n-methylformamide 157.01
    2-pentanol 55.64
    n-pentane 15.14
    1-propoxy-2-propanol 211.1
    1-methoxy-2-propyl acetate 367.38
    2-(2-methoxypropoxy) propanol 191.47
    mesitylene 98.97
    ε-caprolactone 453.99
    p-cymene 99.75
    epichlorohydrin 546.46
    1,1,1-trichloroethane 466.16
    2-aminoethanol 40.86
    morpholine-4-carbaldehyde 550.4
    sulfolane 562.4
    2,2,4-trimethylpentane 10.12
    2-methyltetrahydrofuran 382.72
    n-hexyl acetate 206.26
    isooctane 11.09
    2-(2-butoxyethoxy)ethanol 251.26
    sec-butyl acetate 143.84
    tert-butyl acetate 233.81
    decalin 21.48
    glycerin 51.4
    diglyme 532.26
    acrylic acid 118.79
    isopropyl myristate 103.11
    n-butyric acid 207.78
    acetyl acetate 316.65
    di(2-ethylhexyl) phthalate 93.7
    ethyl propionate 164.13
    nitromethane 455.27
    1,2-diethoxyethane 398.13
    benzonitrile 303.16
    trioctyl phosphate 62.43
    1-bromopropane 178.3
    gamma-valerolactone 811.89
    n-decanol 51.61
    triethyl phosphate 122.99
    4-methyl-2-pentanol 43.24
    propionitrile 149.69
    vinylene carbonate 411.6
    1,1,2-trichlorotrifluoroethane 363.24
    DMS 210.76
    cumene 54.88
    2-octanol 48.65
    2-hexanone 183.42
    octyl acetate 119.28
    limonene 139.22
    1,2-dimethoxyethane 323.95
    ethyl orthosilicate 117.87
    tributyl phosphate 86.22
    diacetone alcohol 179.88
    N,N-dimethylaniline 131.75
    acrylonitrile 201.47
    aniline 222.75
    1,3-propanediol 81.71
    bromobenzene 462.99
    dibromomethane 391.98
    1,1,2,2-tetrachloroethane 569.92
    2-methyl-cyclohexyl acetate 187.49
    tetrabutyl urea 105.45
    diisobutyl methanol 75.44
    2-phenylethanol 190.46
    styrene 124.79
    dioctyl adipate 144.52
    dimethyl sulfate 175.24
    ethyl butyrate 268.1
    methyl lactate 91.21
    butyl lactate 128.98
    diethyl carbonate 174.31
    propanediol butyl ether 114.59
    triethyl orthoformate 201.62
    p-tert-butyltoluene 102.24
    methyl 4-tert-butylbenzoate 199.17
    morpholine 456.73
    tert-butylamine 48.35
    n-dodecanol 42.13
    dimethoxymethane 262.5
    ethylene carbonate 324.77
    cyrene 198.31
    2-ethoxyethyl acetate 353.91
    2-ethylhexyl acetate 245.39
    1,2,4-trichlorobenzene 418.17
    4-methylpyridine 452.44
    dibutyl ether 134.8
    2,6-dimethyl-4-heptanol 75.44
    DEF 246.62
    dimethyl isosorbide 427.88
    tetrachloroethylene 401.92
    eugenol 189.75
    triacetin 261.03
    span 80 175.66
    1,4-butanediol 33.15
    1,1-dichloroethane 352.0
    2-methyl-1-pentanol 55.71
    methyl formate 147.65
    2-methyl-1-butanol 55.26
    n-decane 17.11
    butyronitrile 173.82
    3,7-dimethyl-1-octanol 77.13
    1-chlorooctane 67.98
    1-chlorotetradecane 32.52
    n-nonane 16.07
    undecane 12.76
    tert-butylcyclohexane 18.02
    cyclooctane 21.92
    cyclopentanol 116.31
    tetrahydropyran 410.86
    tert-amyl methyl ether 102.57
    2,5,8-trioxanonane 408.03
    1-hexene 37.59
    2-isopropoxyethanol 118.45
    2,2,2-trifluoroethanol 92.87
    methyl butyrate 202.87

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction